1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H25F3IN3O3S — CID 109475060

IUPAC1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(S(C)(=O)=O)CCOCC1)NCCC(F)(F)F.I
InChIInChI=1S/C13H24F3N3O3S.HI/c1-3-17-11(18-7-4-13(14,15)16)19-10-12(23(2,20)21)5-8-22-9-6-12;/h3-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyRGNPTQUTXDAPJA-UHFFFAOYSA-N
MW487.33 g/mol
LogP1.71
Rot. Bonds6

About 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109475060) has the molecular formula C13H25F3IN3O3S and a molecular weight of 487.33 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109475060
Molecular FormulaC13H25F3IN3O3S
Molecular Weight487.33 g/mol
Exact Mass487.06
IUPAC Name1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(S(C)(=O)=O)CCOCC1)NCCC(F)(F)F.I
InChIInChI=1S/C13H24F3N3O3S.HI/c1-3-17-11(18-7-4-13(14,15)16)19-10-12(23(2,20)21)5-8-22-9-6-12;/h3-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyRGNPTQUTXDAPJA-UHFFFAOYSA-N
XLogP1.71
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109475060) is 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC1(S(C)(=O)=O)CCOCC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is RGNPTQUTXDAPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O3S.HI/c1-3-17-11(18-7-4-13(14,15)16)19-10-12(23(2,20)21)5-8-22-9-6-12;/h3-10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 487.33 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109475060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).